10624
  -OEChem-11261912153D

 36 37  0     0  0  0  0  0  0999 V2000
   -0.4461   -2.8951   -0.0303 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2142   -1.3055   -0.1865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368   -3.2739   -1.2515 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728   -3.5053   -0.5128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869   -3.3506    1.3304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3905    3.1986   -0.1447 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261    0.5653    0.0799 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2670    1.7647   -0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6020    1.2191   -0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8956    1.0232   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5045    1.0784    0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9209    1.9465    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687    3.0990   -0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1748   -0.3491    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166    1.5646    0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4664   -0.7457    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4700    0.1980    0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7226   -0.7738   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6926    0.5417    1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4647    0.2619   -1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0962    1.8766   -1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143    0.4388    1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6087    2.0704    0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    3.9872   -0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032    4.0655   -0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9987    2.2986    0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7409   -1.7868    0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4669   -0.1315    0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2851   -0.7518   -1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445   -1.4596    0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7205   -1.2083   -0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7006    0.2064    0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3059   -0.1197    2.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8006    1.5482    1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643   -4.1953   -1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320   -4.4684   -0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2 14  1  0  0  0  0
  3 35  1  0  0  0  0
  4 36  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11664

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QVDSEJDULKLHCG-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CN(C)CCC1=CNC2=C1C(OP(O)(O)=O)=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H17N2O4P/c1-14(2)7-6-9-8-13-10-4-3-5-11(12(9)10)18-19(15,16)17/h3-5,8,13H,6-7H2,1-2H3,(H2,15,16,17)

> <INCHI_KEY>
QVDSEJDULKLHCG-UHFFFAOYSA-N

> <FORMULA>
C12H17N2O4P

> <MOLECULAR_WEIGHT>
284.2481

> <EXACT_MASS>
284.092593554

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
27.73480436511862

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
({3-[2-(dimethylamino)ethyl]-1H-indol-4-yl}oxy)phosphonic acid

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
-0.1363668296579714

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.714547579942402

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7443777657361865

> <JCHEM_PKA_STRONGEST_BASIC>
9.536625544579383

> <JCHEM_POLAR_SURFACE_AREA>
85.79

> <JCHEM_REFRACTIVITY>
73.296

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
psilocybin

> <JCHEM_VEBER_RULE>
0

$$$$